1-tert-butyl-4-methylsulfonyl-1,4-diazepane

C10H22N2O2S — CID 59655692

IUPAC1-tert-butyl-4-methylsulfonyl-1,4-diazepane
SMILESCC(C)(C)N1CCCN(S(C)(=O)=O)CC1
InChIInChI=1S/C10H22N2O2S/c1-10(2,3)11-6-5-7-12(9-8-11)15(4,13)14/h5-9H2,1-4H3
InChIKeyMHUPIYROXWSAAP-UHFFFAOYSA-N
MW234.36 g/mol
LogP0.75
Rot. Bonds1

About 1-tert-butyl-4-methylsulfonyl-1,4-diazepane

1-tert-butyl-4-methylsulfonyl-1,4-diazepane (PubChem CID 59655692) has the molecular formula C10H22N2O2S and a molecular weight of 234.36 g/mol. Its IUPAC name is 1-tert-butyl-4-methylsulfonyl-1,4-diazepane.

Molecular Properties

Compound Name1-tert-butyl-4-methylsulfonyl-1,4-diazepane
PubChem CID59655692
Molecular FormulaC10H22N2O2S
Molecular Weight234.36 g/mol
Exact Mass234.14
IUPAC Name1-tert-butyl-4-methylsulfonyl-1,4-diazepane
SMILESCC(C)(C)N1CCCN(S(C)(=O)=O)CC1
InChIInChI=1S/C10H22N2O2S/c1-10(2,3)11-6-5-7-12(9-8-11)15(4,13)14/h5-9H2,1-4H3
InChIKeyMHUPIYROXWSAAP-UHFFFAOYSA-N
XLogP0.75
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.36
LogP ≤ 50.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-methylsulfonyl-1,4-diazepane?
The IUPAC name of 1-tert-butyl-4-methylsulfonyl-1,4-diazepane (CID 59655692) is 1-tert-butyl-4-methylsulfonyl-1,4-diazepane.
What is the SMILES notation for 1-tert-butyl-4-methylsulfonyl-1,4-diazepane?
The canonical SMILES for 1-tert-butyl-4-methylsulfonyl-1,4-diazepane is CC(C)(C)N1CCCN(S(C)(=O)=O)CC1.
What is the InChIKey of 1-tert-butyl-4-methylsulfonyl-1,4-diazepane?
The InChIKey is MHUPIYROXWSAAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22N2O2S/c1-10(2,3)11-6-5-7-12(9-8-11)15(4,13)14/h5-9H2,1-4H3.
What are the key properties of 1-tert-butyl-4-methylsulfonyl-1,4-diazepane?
1-tert-butyl-4-methylsulfonyl-1,4-diazepane has a molecular weight of 234.36 g/mol, XLogP of 0.75, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-methylsulfonyl-1,4-diazepane is sourced from PubChem (CID 59655692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).